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Shock response of polymers

Nuwan Dewapriya's picture

Our latest article “Quantum and classical molecular dynamics simulations of shocked polyurea and polyurethane” is available freely for 50 days from this URL: https://authors.elsevier.com/a/1eJem3In-urdzV

 

 

Highlights of the article are as follows:

• Quantum molecular dynamics were used to compute shock Hugoniot data up to 75 GPa.

• The shock response of polyurea and polyurethane are remarkably similar.

• Dissociation of polyurea initiates when shock pressure is ∼6 GPa.

• PCFF is reasonably accurate to model polymers up to a shock pressure of ∼10 GPa.

 

Our MD (LAMMPS) and DFT (VASP) models are freely available here: https://github.com/nuwan-d/quantum_md_of_shocked_polymers

 

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